USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.104 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0218 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -12:sc= 0.711 USER MOD Single : A 21 ASN : amide:sc= -3.37 K(o=-3.4,f=-7!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= 0.556 (180deg=0.303) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 165:sc= -0.0288 (180deg=-0.369) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.0501 (180deg=-0.311) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.396 -27.899 17.692 1.00 0.00 N ATOM 2 CA GLY A 1 0.532 -26.611 17.037 1.00 0.00 C ATOM 3 C GLY A 1 1.115 -26.728 15.643 1.00 0.00 C ATOM 4 O GLY A 1 1.485 -27.818 15.207 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.611 -28.104 17.848 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.811 -28.640 17.091 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.891 -27.877 18.606 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.445 -26.131 16.980 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.169 -25.965 17.641 1.00 0.00 H new ATOM 8 N SER A 2 1.196 -25.602 14.941 1.00 0.00 N ATOM 9 CA SER A 2 1.733 -25.584 13.585 1.00 0.00 C ATOM 10 C SER A 2 2.766 -24.473 13.425 1.00 0.00 C ATOM 11 O SER A 2 2.567 -23.352 13.893 1.00 0.00 O ATOM 12 CB SER A 2 0.604 -25.396 12.570 1.00 0.00 C ATOM 13 OG SER A 2 -0.395 -26.389 12.727 1.00 0.00 O ATOM 0 H SER A 2 0.897 -24.691 15.288 1.00 0.00 H new ATOM 0 HA SER A 2 2.222 -26.541 13.401 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.161 -24.408 12.693 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.009 -25.440 11.559 1.00 0.00 H new ATOM 0 HG SER A 2 -1.106 -26.245 12.068 1.00 0.00 H new ATOM 19 N SER A 3 3.872 -24.793 12.761 1.00 0.00 N ATOM 20 CA SER A 3 4.940 -23.825 12.541 1.00 0.00 C ATOM 21 C SER A 3 4.637 -22.946 11.332 1.00 0.00 C ATOM 22 O SER A 3 4.498 -21.730 11.453 1.00 0.00 O ATOM 23 CB SER A 3 6.276 -24.543 12.342 1.00 0.00 C ATOM 24 OG SER A 3 7.319 -23.619 12.087 1.00 0.00 O ATOM 0 H SER A 3 4.052 -25.716 12.366 1.00 0.00 H new ATOM 0 HA SER A 3 5.006 -23.188 13.423 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.514 -25.128 13.230 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.196 -25.244 11.511 1.00 0.00 H new ATOM 0 HG SER A 3 8.162 -24.103 11.965 1.00 0.00 H new ATOM 30 N GLY A 4 4.535 -23.573 10.163 1.00 0.00 N ATOM 31 CA GLY A 4 4.249 -22.834 8.947 1.00 0.00 C ATOM 32 C GLY A 4 5.418 -21.980 8.499 1.00 0.00 C ATOM 33 O GLY A 4 6.240 -21.564 9.316 1.00 0.00 O ATOM 0 H GLY A 4 4.645 -24.579 10.037 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.989 -23.534 8.153 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.379 -22.198 9.108 1.00 0.00 H new ATOM 37 N SER A 5 5.495 -21.720 7.198 1.00 0.00 N ATOM 38 CA SER A 5 6.576 -20.915 6.642 1.00 0.00 C ATOM 39 C SER A 5 6.167 -19.448 6.547 1.00 0.00 C ATOM 40 O SER A 5 5.114 -19.120 6.000 1.00 0.00 O ATOM 41 CB SER A 5 6.969 -21.437 5.259 1.00 0.00 C ATOM 42 OG SER A 5 7.783 -22.593 5.362 1.00 0.00 O ATOM 0 H SER A 5 4.822 -22.055 6.509 1.00 0.00 H new ATOM 0 HA SER A 5 7.434 -20.993 7.309 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.071 -21.670 4.686 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.503 -20.660 4.712 1.00 0.00 H new ATOM 0 HG SER A 5 8.019 -22.908 4.464 1.00 0.00 H new ATOM 48 N SER A 6 7.008 -18.570 7.084 1.00 0.00 N ATOM 49 CA SER A 6 6.734 -17.138 7.064 1.00 0.00 C ATOM 50 C SER A 6 6.672 -16.617 5.632 1.00 0.00 C ATOM 51 O SER A 6 7.238 -17.213 4.717 1.00 0.00 O ATOM 52 CB SER A 6 7.807 -16.381 7.849 1.00 0.00 C ATOM 53 OG SER A 6 7.570 -14.984 7.819 1.00 0.00 O ATOM 0 H SER A 6 7.885 -18.825 7.538 1.00 0.00 H new ATOM 0 HA SER A 6 5.765 -16.972 7.535 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.820 -16.729 8.882 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.789 -16.596 7.428 1.00 0.00 H new ATOM 0 HG SER A 6 8.268 -14.523 8.329 1.00 0.00 H new ATOM 59 N GLY A 7 5.979 -15.497 5.445 1.00 0.00 N ATOM 60 CA GLY A 7 5.855 -14.913 4.123 1.00 0.00 C ATOM 61 C GLY A 7 4.631 -15.413 3.381 1.00 0.00 C ATOM 62 O GLY A 7 3.842 -14.620 2.866 1.00 0.00 O ATOM 0 H GLY A 7 5.501 -14.984 6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.804 -13.828 4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.748 -15.144 3.542 1.00 0.00 H new ATOM 66 N ASP A 8 4.472 -16.731 3.324 1.00 0.00 N ATOM 67 CA ASP A 8 3.336 -17.335 2.639 1.00 0.00 C ATOM 68 C ASP A 8 2.028 -16.681 3.074 1.00 0.00 C ATOM 69 O ASP A 8 1.223 -16.268 2.241 1.00 0.00 O ATOM 70 CB ASP A 8 3.286 -18.838 2.917 1.00 0.00 C ATOM 71 CG ASP A 8 4.532 -19.557 2.440 1.00 0.00 C ATOM 72 OD1 ASP A 8 5.557 -19.503 3.151 1.00 0.00 O ATOM 73 OD2 ASP A 8 4.483 -20.173 1.354 1.00 0.00 O ATOM 0 H ASP A 8 5.116 -17.401 3.744 1.00 0.00 H new ATOM 0 HA ASP A 8 3.462 -17.175 1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.163 -19.003 3.987 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.412 -19.266 2.426 1.00 0.00 H new ATOM 78 N GLU A 9 1.824 -16.593 4.385 1.00 0.00 N ATOM 79 CA GLU A 9 0.613 -15.991 4.930 1.00 0.00 C ATOM 80 C GLU A 9 0.713 -14.468 4.927 1.00 0.00 C ATOM 81 O GLU A 9 1.491 -13.885 5.680 1.00 0.00 O ATOM 82 CB GLU A 9 0.363 -16.494 6.353 1.00 0.00 C ATOM 83 CG GLU A 9 -1.052 -16.242 6.848 1.00 0.00 C ATOM 84 CD GLU A 9 -1.240 -14.836 7.385 1.00 0.00 C ATOM 85 OE1 GLU A 9 -0.306 -14.319 8.034 1.00 0.00 O ATOM 86 OE2 GLU A 9 -2.321 -14.253 7.158 1.00 0.00 O ATOM 0 H GLU A 9 2.481 -16.931 5.088 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.224 -16.284 4.296 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.568 -17.564 6.392 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.067 -16.010 7.030 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.754 -16.412 6.032 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.293 -16.961 7.631 1.00 0.00 H new ATOM 93 N GLY A 10 -0.081 -13.831 4.071 1.00 0.00 N ATOM 94 CA GLY A 10 -0.066 -12.382 3.985 1.00 0.00 C ATOM 95 C GLY A 10 -0.370 -11.882 2.586 1.00 0.00 C ATOM 96 O GLY A 10 0.159 -10.856 2.158 1.00 0.00 O ATOM 0 H GLY A 10 -0.733 -14.292 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.798 -11.972 4.681 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.911 -12.013 4.295 1.00 0.00 H new ATOM 100 N TYR A 11 -1.223 -12.608 1.873 1.00 0.00 N ATOM 101 CA TYR A 11 -1.593 -12.235 0.513 1.00 0.00 C ATOM 102 C TYR A 11 -2.701 -11.186 0.518 1.00 0.00 C ATOM 103 O TYR A 11 -3.539 -11.157 1.420 1.00 0.00 O ATOM 104 CB TYR A 11 -2.046 -13.467 -0.272 1.00 0.00 C ATOM 105 CG TYR A 11 -3.043 -14.326 0.473 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.409 -14.098 0.359 1.00 0.00 C ATOM 107 CD2 TYR A 11 -2.619 -15.367 1.290 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.323 -14.880 1.038 1.00 0.00 C ATOM 109 CE2 TYR A 11 -3.526 -16.155 1.971 1.00 0.00 C ATOM 110 CZ TYR A 11 -4.877 -15.907 1.843 1.00 0.00 C ATOM 111 OH TYR A 11 -5.785 -16.689 2.520 1.00 0.00 O ATOM 0 H TYR A 11 -1.671 -13.458 2.214 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.714 -11.808 0.030 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.489 -13.145 -1.214 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.173 -14.071 -0.520 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.762 -13.295 -0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.562 -15.563 1.394 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.381 -14.688 0.939 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.179 -16.961 2.601 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.308 -17.368 3.041 1.00 0.00 H new ATOM 121 N TRP A 12 -2.699 -10.327 -0.495 1.00 0.00 N ATOM 122 CA TRP A 12 -3.704 -9.276 -0.608 1.00 0.00 C ATOM 123 C TRP A 12 -4.587 -9.497 -1.832 1.00 0.00 C ATOM 124 O TRP A 12 -4.089 -9.730 -2.934 1.00 0.00 O ATOM 125 CB TRP A 12 -3.031 -7.905 -0.689 1.00 0.00 C ATOM 126 CG TRP A 12 -2.063 -7.785 -1.827 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.826 -8.357 -1.914 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.252 -7.046 -3.039 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.234 -8.017 -3.107 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.089 -7.214 -3.815 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.291 -6.260 -3.544 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.938 -6.624 -5.067 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.140 -5.675 -4.787 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.971 -5.860 -5.537 1.00 0.00 C ATOM 0 H TRP A 12 -2.013 -10.337 -1.250 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.333 -9.311 0.281 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.798 -7.137 -0.791 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.507 -7.710 0.247 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.379 -8.984 -1.157 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.692 -8.314 -3.415 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.196 -6.112 -2.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.038 -6.764 -5.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.936 -5.065 -5.187 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.884 -5.390 -6.505 1.00 0.00 H new ATOM 145 N ASP A 13 -5.898 -9.421 -1.632 1.00 0.00 N ATOM 146 CA ASP A 13 -6.849 -9.611 -2.721 1.00 0.00 C ATOM 147 C ASP A 13 -7.025 -8.323 -3.520 1.00 0.00 C ATOM 148 O ASP A 13 -7.156 -7.239 -2.950 1.00 0.00 O ATOM 149 CB ASP A 13 -8.200 -10.073 -2.171 1.00 0.00 C ATOM 150 CG ASP A 13 -8.739 -9.143 -1.103 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.819 -7.924 -1.362 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.083 -9.634 -0.008 1.00 0.00 O ATOM 0 H ASP A 13 -6.326 -9.229 -0.726 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.454 -10.379 -3.386 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.918 -10.138 -2.988 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.097 -11.076 -1.757 1.00 0.00 H new ATOM 157 N CYS A 14 -7.027 -8.449 -4.842 1.00 0.00 N ATOM 158 CA CYS A 14 -7.185 -7.296 -5.721 1.00 0.00 C ATOM 159 C CYS A 14 -8.648 -6.872 -5.803 1.00 0.00 C ATOM 160 O CYS A 14 -9.548 -7.639 -5.462 1.00 0.00 O ATOM 161 CB CYS A 14 -6.657 -7.618 -7.120 1.00 0.00 C ATOM 162 SG CYS A 14 -6.849 -6.260 -8.318 1.00 0.00 S ATOM 0 H CYS A 14 -6.921 -9.339 -5.329 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.608 -6.471 -5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.601 -7.877 -7.047 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.176 -8.498 -7.499 1.00 0.00 H new ATOM 167 N SER A 15 -8.878 -5.644 -6.257 1.00 0.00 N ATOM 168 CA SER A 15 -10.231 -5.115 -6.381 1.00 0.00 C ATOM 169 C SER A 15 -10.582 -4.858 -7.843 1.00 0.00 C ATOM 170 O SER A 15 -11.732 -5.015 -8.255 1.00 0.00 O ATOM 171 CB SER A 15 -10.372 -3.822 -5.576 1.00 0.00 C ATOM 172 OG SER A 15 -11.720 -3.384 -5.546 1.00 0.00 O ATOM 0 H SER A 15 -8.144 -4.997 -6.545 1.00 0.00 H new ATOM 0 HA SER A 15 -10.923 -5.858 -5.985 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.016 -3.983 -4.558 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.744 -3.047 -6.015 1.00 0.00 H new ATOM 0 HG SER A 15 -11.784 -2.557 -5.024 1.00 0.00 H new ATOM 178 N VAL A 16 -9.582 -4.461 -8.624 1.00 0.00 N ATOM 179 CA VAL A 16 -9.783 -4.182 -10.041 1.00 0.00 C ATOM 180 C VAL A 16 -10.196 -5.441 -10.796 1.00 0.00 C ATOM 181 O VAL A 16 -11.299 -5.520 -11.338 1.00 0.00 O ATOM 182 CB VAL A 16 -8.509 -3.605 -10.686 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.697 -3.442 -12.187 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.139 -2.278 -10.039 1.00 0.00 C ATOM 0 H VAL A 16 -8.625 -4.325 -8.299 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.582 -3.443 -10.108 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.690 -4.305 -10.521 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.787 -3.033 -12.625 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.911 -4.413 -12.634 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.528 -2.763 -12.378 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.237 -1.884 -10.507 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.956 -1.568 -10.172 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.959 -2.430 -8.975 1.00 0.00 H new ATOM 194 N CYS A 17 -9.303 -6.425 -10.827 1.00 0.00 N ATOM 195 CA CYS A 17 -9.573 -7.682 -11.515 1.00 0.00 C ATOM 196 C CYS A 17 -9.896 -8.790 -10.517 1.00 0.00 C ATOM 197 O CYS A 17 -10.094 -9.944 -10.896 1.00 0.00 O ATOM 198 CB CYS A 17 -8.372 -8.086 -12.372 1.00 0.00 C ATOM 199 SG CYS A 17 -6.899 -8.562 -11.411 1.00 0.00 S ATOM 0 H CYS A 17 -8.386 -6.376 -10.383 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.439 -7.536 -12.161 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.660 -8.920 -13.012 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.112 -7.256 -13.028 1.00 0.00 H new ATOM 204 N THR A 18 -9.948 -8.430 -9.238 1.00 0.00 N ATOM 205 CA THR A 18 -10.245 -9.392 -8.185 1.00 0.00 C ATOM 206 C THR A 18 -9.328 -10.607 -8.274 1.00 0.00 C ATOM 207 O THR A 18 -9.725 -11.723 -7.938 1.00 0.00 O ATOM 208 CB THR A 18 -11.710 -9.864 -8.252 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.885 -10.763 -9.353 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.653 -8.680 -8.404 1.00 0.00 C ATOM 0 H THR A 18 -9.788 -7.479 -8.907 1.00 0.00 H new ATOM 0 HA THR A 18 -10.077 -8.882 -7.236 1.00 0.00 H new ATOM 0 HB THR A 18 -11.946 -10.380 -7.321 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.094 -10.731 -9.930 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.682 -9.038 -8.449 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.538 -8.012 -7.551 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.416 -8.141 -9.321 1.00 0.00 H new ATOM 218 N PHE A 19 -8.100 -10.382 -8.728 1.00 0.00 N ATOM 219 CA PHE A 19 -7.125 -11.459 -8.862 1.00 0.00 C ATOM 220 C PHE A 19 -6.316 -11.622 -7.579 1.00 0.00 C ATOM 221 O PHE A 19 -6.059 -10.651 -6.867 1.00 0.00 O ATOM 222 CB PHE A 19 -6.187 -11.183 -10.039 1.00 0.00 C ATOM 223 CG PHE A 19 -5.149 -12.250 -10.240 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.504 -13.499 -10.723 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.817 -12.003 -9.947 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.550 -14.482 -10.908 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.859 -12.982 -10.131 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.226 -14.223 -10.613 1.00 0.00 C ATOM 0 H PHE A 19 -7.756 -9.464 -9.009 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.667 -12.386 -9.049 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.778 -11.086 -10.950 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.688 -10.227 -9.880 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.538 -13.707 -10.958 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.524 -11.034 -9.570 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.840 -15.452 -11.283 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.825 -12.777 -9.898 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.479 -14.989 -10.759 1.00 0.00 H new ATOM 238 N ARG A 20 -5.917 -12.857 -7.291 1.00 0.00 N ATOM 239 CA ARG A 20 -5.138 -13.148 -6.094 1.00 0.00 C ATOM 240 C ARG A 20 -3.644 -13.004 -6.368 1.00 0.00 C ATOM 241 O ARG A 20 -3.102 -13.649 -7.265 1.00 0.00 O ATOM 242 CB ARG A 20 -5.441 -14.562 -5.594 1.00 0.00 C ATOM 243 CG ARG A 20 -4.747 -14.908 -4.287 1.00 0.00 C ATOM 244 CD ARG A 20 -5.328 -16.167 -3.664 1.00 0.00 C ATOM 245 NE ARG A 20 -5.115 -17.342 -4.504 1.00 0.00 N ATOM 246 CZ ARG A 20 -4.004 -18.070 -4.482 1.00 0.00 C ATOM 247 NH1 ARG A 20 -3.011 -17.745 -3.667 1.00 0.00 N ATOM 248 NH2 ARG A 20 -3.885 -19.125 -5.278 1.00 0.00 N ATOM 0 H ARG A 20 -6.121 -13.671 -7.870 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.420 -12.429 -5.325 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.518 -14.669 -5.463 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.140 -15.280 -6.357 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.681 -15.048 -4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.847 -14.076 -3.590 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.872 -16.332 -2.688 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.396 -16.029 -3.498 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.860 -17.619 -5.143 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.099 -16.934 -3.054 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.159 -18.306 -3.652 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.647 -19.378 -5.907 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.032 -19.683 -5.260 1.00 0.00 H new ATOM 262 N ASN A 21 -2.984 -12.152 -5.590 1.00 0.00 N ATOM 263 CA ASN A 21 -1.553 -11.922 -5.751 1.00 0.00 C ATOM 264 C ASN A 21 -0.793 -12.318 -4.488 1.00 0.00 C ATOM 265 O ASN A 21 -1.385 -12.484 -3.422 1.00 0.00 O ATOM 266 CB ASN A 21 -1.285 -10.452 -6.080 1.00 0.00 C ATOM 267 CG ASN A 21 -2.259 -9.902 -7.104 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.976 -9.890 -8.302 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.414 -9.443 -6.636 1.00 0.00 N ATOM 0 H ASN A 21 -3.417 -11.610 -4.842 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.201 -12.542 -6.576 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.350 -9.860 -5.167 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.268 -10.346 -6.457 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.109 -9.061 -7.278 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.606 -9.473 -5.635 1.00 0.00 H new ATOM 276 N SER A 22 0.521 -12.467 -4.617 1.00 0.00 N ATOM 277 CA SER A 22 1.362 -12.847 -3.487 1.00 0.00 C ATOM 278 C SER A 22 1.728 -11.626 -2.648 1.00 0.00 C ATOM 279 O SER A 22 1.731 -10.499 -3.141 1.00 0.00 O ATOM 280 CB SER A 22 2.633 -13.541 -3.981 1.00 0.00 C ATOM 281 OG SER A 22 2.418 -14.930 -4.161 1.00 0.00 O ATOM 0 H SER A 22 1.027 -12.331 -5.492 1.00 0.00 H new ATOM 0 HA SER A 22 0.798 -13.540 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.953 -13.094 -4.922 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.439 -13.384 -3.264 1.00 0.00 H new ATOM 0 HG SER A 22 3.244 -15.350 -4.479 1.00 0.00 H new ATOM 287 N ALA A 23 2.037 -11.861 -1.377 1.00 0.00 N ATOM 288 CA ALA A 23 2.407 -10.783 -0.469 1.00 0.00 C ATOM 289 C ALA A 23 3.596 -9.995 -1.008 1.00 0.00 C ATOM 290 O ALA A 23 3.553 -8.768 -1.092 1.00 0.00 O ATOM 291 CB ALA A 23 2.723 -11.340 0.911 1.00 0.00 C ATOM 0 H ALA A 23 2.038 -12.789 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 23 1.559 -10.102 -0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.998 -10.523 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.846 -11.852 1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.552 -12.044 0.838 1.00 0.00 H new ATOM 297 N GLU A 24 4.658 -10.708 -1.372 1.00 0.00 N ATOM 298 CA GLU A 24 5.859 -10.074 -1.902 1.00 0.00 C ATOM 299 C GLU A 24 5.510 -9.096 -3.020 1.00 0.00 C ATOM 300 O GLU A 24 6.054 -7.994 -3.088 1.00 0.00 O ATOM 301 CB GLU A 24 6.835 -11.132 -2.421 1.00 0.00 C ATOM 302 CG GLU A 24 7.699 -11.748 -1.334 1.00 0.00 C ATOM 303 CD GLU A 24 8.354 -13.043 -1.773 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.622 -14.025 -2.016 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.599 -13.075 -1.874 1.00 0.00 O ATOM 0 H GLU A 24 4.710 -11.725 -1.309 1.00 0.00 H new ATOM 0 HA GLU A 24 6.333 -9.519 -1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.271 -11.922 -2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.481 -10.680 -3.174 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.471 -11.036 -1.041 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.087 -11.936 -0.452 1.00 0.00 H new ATOM 312 N ALA A 25 4.599 -9.508 -3.896 1.00 0.00 N ATOM 313 CA ALA A 25 4.176 -8.669 -5.010 1.00 0.00 C ATOM 314 C ALA A 25 3.463 -7.416 -4.514 1.00 0.00 C ATOM 315 O ALA A 25 2.356 -7.488 -3.981 1.00 0.00 O ATOM 316 CB ALA A 25 3.272 -9.455 -5.949 1.00 0.00 C ATOM 0 H ALA A 25 4.140 -10.418 -3.855 1.00 0.00 H new ATOM 0 HA ALA A 25 5.066 -8.357 -5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.963 -8.816 -6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.813 -10.317 -6.338 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.391 -9.795 -5.405 1.00 0.00 H new ATOM 322 N PHE A 26 4.106 -6.266 -4.691 1.00 0.00 N ATOM 323 CA PHE A 26 3.535 -4.996 -4.259 1.00 0.00 C ATOM 324 C PHE A 26 2.257 -4.684 -5.032 1.00 0.00 C ATOM 325 O PHE A 26 1.251 -4.272 -4.453 1.00 0.00 O ATOM 326 CB PHE A 26 4.548 -3.865 -4.449 1.00 0.00 C ATOM 327 CG PHE A 26 5.376 -4.006 -5.694 1.00 0.00 C ATOM 328 CD1 PHE A 26 4.909 -3.535 -6.910 1.00 0.00 C ATOM 329 CD2 PHE A 26 6.623 -4.610 -5.648 1.00 0.00 C ATOM 330 CE1 PHE A 26 5.669 -3.662 -8.058 1.00 0.00 C ATOM 331 CE2 PHE A 26 7.387 -4.740 -6.792 1.00 0.00 C ATOM 332 CZ PHE A 26 6.909 -4.267 -7.998 1.00 0.00 C ATOM 0 H PHE A 26 5.023 -6.188 -5.131 1.00 0.00 H new ATOM 0 HA PHE A 26 3.288 -5.079 -3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.017 -2.914 -4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.210 -3.831 -3.584 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.939 -3.063 -6.962 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.001 -4.983 -4.708 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.294 -3.289 -9.000 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.357 -5.211 -6.743 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.504 -4.370 -8.893 1.00 0.00 H new ATOM 342 N LYS A 27 2.303 -4.882 -6.345 1.00 0.00 N ATOM 343 CA LYS A 27 1.151 -4.624 -7.200 1.00 0.00 C ATOM 344 C LYS A 27 0.592 -5.924 -7.769 1.00 0.00 C ATOM 345 O LYS A 27 1.251 -6.964 -7.730 1.00 0.00 O ATOM 346 CB LYS A 27 1.538 -3.681 -8.342 1.00 0.00 C ATOM 347 CG LYS A 27 2.551 -4.276 -9.305 1.00 0.00 C ATOM 348 CD LYS A 27 2.571 -3.526 -10.626 1.00 0.00 C ATOM 349 CE LYS A 27 3.807 -3.869 -11.444 1.00 0.00 C ATOM 350 NZ LYS A 27 3.710 -3.356 -12.838 1.00 0.00 N ATOM 0 H LYS A 27 3.127 -5.221 -6.841 1.00 0.00 H new ATOM 0 HA LYS A 27 0.379 -4.152 -6.592 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.640 -3.407 -8.896 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.946 -2.762 -7.921 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.543 -4.248 -8.854 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.312 -5.324 -9.484 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.676 -3.770 -11.198 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.545 -2.453 -10.437 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.689 -3.447 -10.963 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.941 -4.951 -11.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.665 -3.252 -13.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.164 -4.025 -13.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.233 -2.432 -12.835 1.00 0.00 H new ATOM 364 N CYS A 28 -0.625 -5.859 -8.296 1.00 0.00 N ATOM 365 CA CYS A 28 -1.273 -7.031 -8.874 1.00 0.00 C ATOM 366 C CYS A 28 -0.429 -7.619 -10.001 1.00 0.00 C ATOM 367 O CYS A 28 0.499 -6.978 -10.494 1.00 0.00 O ATOM 368 CB CYS A 28 -2.662 -6.664 -9.400 1.00 0.00 C ATOM 369 SG CYS A 28 -3.796 -8.082 -9.555 1.00 0.00 S ATOM 0 H CYS A 28 -1.184 -5.007 -8.335 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.375 -7.782 -8.091 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.108 -5.926 -8.733 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.556 -6.189 -10.375 1.00 0.00 H new ATOM 374 N MET A 29 -0.758 -8.842 -10.403 1.00 0.00 N ATOM 375 CA MET A 29 -0.031 -9.515 -11.473 1.00 0.00 C ATOM 376 C MET A 29 -0.879 -9.598 -12.738 1.00 0.00 C ATOM 377 O MET A 29 -0.356 -9.559 -13.851 1.00 0.00 O ATOM 378 CB MET A 29 0.385 -10.920 -11.031 1.00 0.00 C ATOM 379 CG MET A 29 1.032 -11.738 -12.136 1.00 0.00 C ATOM 380 SD MET A 29 2.643 -11.092 -12.626 1.00 0.00 S ATOM 381 CE MET A 29 3.107 -12.267 -13.896 1.00 0.00 C ATOM 0 H MET A 29 -1.523 -9.387 -10.004 1.00 0.00 H new ATOM 0 HA MET A 29 0.863 -8.932 -11.694 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.081 -10.838 -10.196 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.493 -11.451 -10.663 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.145 -12.769 -11.801 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.373 -11.755 -13.004 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.085 -12.001 -14.298 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.151 -13.268 -13.467 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.368 -12.248 -14.697 1.00 0.00 H new ATOM 391 N MET A 30 -2.191 -9.715 -12.559 1.00 0.00 N ATOM 392 CA MET A 30 -3.111 -9.802 -13.687 1.00 0.00 C ATOM 393 C MET A 30 -3.308 -8.436 -14.336 1.00 0.00 C ATOM 394 O MET A 30 -2.926 -8.223 -15.487 1.00 0.00 O ATOM 395 CB MET A 30 -4.460 -10.362 -13.231 1.00 0.00 C ATOM 396 CG MET A 30 -5.637 -9.852 -14.046 1.00 0.00 C ATOM 397 SD MET A 30 -5.495 -10.255 -15.798 1.00 0.00 S ATOM 398 CE MET A 30 -5.610 -12.042 -15.744 1.00 0.00 C ATOM 0 H MET A 30 -2.640 -9.752 -11.644 1.00 0.00 H new ATOM 0 HA MET A 30 -2.677 -10.476 -14.426 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.431 -11.450 -13.291 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.615 -10.105 -12.183 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.559 -10.280 -13.652 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.712 -8.771 -13.931 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.806 -12.424 -16.746 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.672 -12.456 -15.374 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.423 -12.334 -15.079 1.00 0.00 H new ATOM 408 N CYS A 31 -3.906 -7.512 -13.591 1.00 0.00 N ATOM 409 CA CYS A 31 -4.154 -6.167 -14.093 1.00 0.00 C ATOM 410 C CYS A 31 -2.973 -5.248 -13.795 1.00 0.00 C ATOM 411 O CYS A 31 -2.802 -4.211 -14.436 1.00 0.00 O ATOM 412 CB CYS A 31 -5.429 -5.594 -13.469 1.00 0.00 C ATOM 413 SG CYS A 31 -5.290 -5.238 -11.688 1.00 0.00 S ATOM 0 H CYS A 31 -4.228 -7.671 -12.636 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.281 -6.228 -15.174 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.696 -4.676 -13.992 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.246 -6.299 -13.625 1.00 0.00 H new ATOM 418 N ASP A 32 -2.160 -5.637 -12.818 1.00 0.00 N ATOM 419 CA ASP A 32 -0.994 -4.850 -12.435 1.00 0.00 C ATOM 420 C ASP A 32 -1.413 -3.494 -11.875 1.00 0.00 C ATOM 421 O ASP A 32 -0.877 -2.457 -12.266 1.00 0.00 O ATOM 422 CB ASP A 32 -0.067 -4.655 -13.636 1.00 0.00 C ATOM 423 CG ASP A 32 0.970 -5.754 -13.751 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.671 -6.897 -13.345 1.00 0.00 O ATOM 425 OD2 ASP A 32 2.082 -5.473 -14.247 1.00 0.00 O ATOM 0 H ASP A 32 -2.287 -6.492 -12.277 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.459 -5.394 -11.657 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.662 -4.624 -14.549 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.436 -3.692 -13.550 1.00 0.00 H new ATOM 430 N VAL A 33 -2.375 -3.510 -10.958 1.00 0.00 N ATOM 431 CA VAL A 33 -2.866 -2.282 -10.344 1.00 0.00 C ATOM 432 C VAL A 33 -2.156 -2.006 -9.023 1.00 0.00 C ATOM 433 O VAL A 33 -1.666 -2.925 -8.367 1.00 0.00 O ATOM 434 CB VAL A 33 -4.384 -2.348 -10.095 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.696 -3.293 -8.944 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.939 -0.958 -9.819 1.00 0.00 C ATOM 0 H VAL A 33 -2.830 -4.360 -10.624 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.655 -1.472 -11.042 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.865 -2.736 -10.993 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.773 -3.327 -8.783 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.334 -4.292 -9.185 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.205 -2.938 -8.038 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.013 -1.023 -9.645 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.453 -0.541 -8.937 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.749 -0.313 -10.677 1.00 0.00 H new ATOM 446 N ARG A 34 -2.106 -0.735 -8.639 1.00 0.00 N ATOM 447 CA ARG A 34 -1.456 -0.337 -7.396 1.00 0.00 C ATOM 448 C ARG A 34 -2.314 -0.709 -6.191 1.00 0.00 C ATOM 449 O ARG A 34 -3.536 -0.563 -6.216 1.00 0.00 O ATOM 450 CB ARG A 34 -1.183 1.168 -7.397 1.00 0.00 C ATOM 451 CG ARG A 34 -2.414 2.010 -7.104 1.00 0.00 C ATOM 452 CD ARG A 34 -2.055 3.476 -6.919 1.00 0.00 C ATOM 453 NE ARG A 34 -3.117 4.219 -6.246 1.00 0.00 N ATOM 454 CZ ARG A 34 -4.106 4.831 -6.888 1.00 0.00 C ATOM 455 NH1 ARG A 34 -4.168 4.788 -8.211 1.00 0.00 N ATOM 456 NH2 ARG A 34 -5.035 5.487 -6.205 1.00 0.00 N ATOM 0 H ARG A 34 -2.508 0.037 -9.171 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.508 -0.870 -7.324 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.416 1.390 -6.655 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.780 1.455 -8.368 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.128 1.909 -7.922 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.905 1.638 -6.205 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.135 3.554 -6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.858 3.926 -7.892 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.098 4.271 -5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.455 4.284 -8.739 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.928 5.259 -8.701 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.990 5.522 -5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -5.794 5.957 -6.698 1.00 0.00 H new ATOM 470 N LYS A 35 -1.665 -1.190 -5.135 1.00 0.00 N ATOM 471 CA LYS A 35 -2.367 -1.582 -3.919 1.00 0.00 C ATOM 472 C LYS A 35 -2.015 -0.651 -2.763 1.00 0.00 C ATOM 473 O LYS A 35 -1.164 0.226 -2.898 1.00 0.00 O ATOM 474 CB LYS A 35 -2.020 -3.026 -3.549 1.00 0.00 C ATOM 475 CG LYS A 35 -0.816 -3.146 -2.631 1.00 0.00 C ATOM 476 CD LYS A 35 -0.682 -4.550 -2.067 1.00 0.00 C ATOM 477 CE LYS A 35 0.058 -4.549 -0.738 1.00 0.00 C ATOM 478 NZ LYS A 35 1.535 -4.503 -0.926 1.00 0.00 N ATOM 0 H LYS A 35 -0.654 -1.317 -5.098 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.438 -1.509 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.882 -3.486 -3.066 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.828 -3.590 -4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.089 -2.886 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.909 -2.432 -1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.672 -4.985 -1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.151 -5.180 -2.780 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.260 -3.691 -0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.209 -5.442 -0.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.003 -4.504 0.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.842 -5.335 -1.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.792 -3.638 -1.443 1.00 0.00 H new ATOM 492 N GLY A 36 -2.677 -0.850 -1.627 1.00 0.00 N ATOM 493 CA GLY A 36 -2.418 -0.021 -0.464 1.00 0.00 C ATOM 494 C GLY A 36 -2.937 1.394 -0.633 1.00 0.00 C ATOM 495 O GLY A 36 -2.217 2.275 -1.105 1.00 0.00 O ATOM 0 H GLY A 36 -3.387 -1.570 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.884 -0.473 0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.345 0.009 -0.275 1.00 0.00 H new ATOM 499 N THR A 37 -4.190 1.613 -0.249 1.00 0.00 N ATOM 500 CA THR A 37 -4.806 2.929 -0.364 1.00 0.00 C ATOM 501 C THR A 37 -5.328 3.411 0.985 1.00 0.00 C ATOM 502 O THR A 37 -5.886 2.633 1.759 1.00 0.00 O ATOM 503 CB THR A 37 -5.966 2.921 -1.377 1.00 0.00 C ATOM 504 OG1 THR A 37 -5.543 2.306 -2.600 1.00 0.00 O ATOM 505 CG2 THR A 37 -6.451 4.335 -1.656 1.00 0.00 C ATOM 0 H THR A 37 -4.799 0.896 0.145 1.00 0.00 H new ATOM 0 HA THR A 37 -4.031 3.610 -0.716 1.00 0.00 H new ATOM 0 HB THR A 37 -6.790 2.350 -0.949 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.286 2.303 -3.239 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.270 4.304 -2.374 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.799 4.790 -0.729 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.632 4.926 -2.066 1.00 0.00 H new ATOM 513 N SER A 38 -5.144 4.698 1.260 1.00 0.00 N ATOM 514 CA SER A 38 -5.595 5.283 2.518 1.00 0.00 C ATOM 515 C SER A 38 -6.256 6.637 2.281 1.00 0.00 C ATOM 516 O SER A 38 -6.274 7.146 1.159 1.00 0.00 O ATOM 517 CB SER A 38 -4.417 5.439 3.482 1.00 0.00 C ATOM 518 OG SER A 38 -3.965 4.178 3.943 1.00 0.00 O ATOM 0 H SER A 38 -4.686 5.356 0.629 1.00 0.00 H new ATOM 0 HA SER A 38 -6.331 4.612 2.960 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.601 5.961 2.982 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.716 6.054 4.331 1.00 0.00 H new ATOM 0 HG SER A 38 -3.211 4.305 4.556 1.00 0.00 H new ATOM 524 N THR A 39 -6.801 7.217 3.346 1.00 0.00 N ATOM 525 CA THR A 39 -7.465 8.511 3.256 1.00 0.00 C ATOM 526 C THR A 39 -6.461 9.653 3.366 1.00 0.00 C ATOM 527 O THR A 39 -6.418 10.539 2.512 1.00 0.00 O ATOM 528 CB THR A 39 -8.531 8.673 4.355 1.00 0.00 C ATOM 529 OG1 THR A 39 -9.421 7.551 4.343 1.00 0.00 O ATOM 530 CG2 THR A 39 -9.323 9.957 4.155 1.00 0.00 C ATOM 0 H THR A 39 -6.795 6.810 4.281 1.00 0.00 H new ATOM 0 HA THR A 39 -7.950 8.550 2.281 1.00 0.00 H new ATOM 0 HB THR A 39 -8.024 8.724 5.318 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.095 7.661 5.046 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.070 10.050 4.943 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.647 10.811 4.193 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.820 9.931 3.185 1.00 0.00 H new ATOM 538 N ARG A 40 -5.654 9.626 4.421 1.00 0.00 N ATOM 539 CA ARG A 40 -4.650 10.660 4.643 1.00 0.00 C ATOM 540 C ARG A 40 -3.274 10.042 4.871 1.00 0.00 C ATOM 541 O ARG A 40 -3.098 9.198 5.750 1.00 0.00 O ATOM 542 CB ARG A 40 -5.037 11.528 5.842 1.00 0.00 C ATOM 543 CG ARG A 40 -3.957 12.517 6.251 1.00 0.00 C ATOM 544 CD ARG A 40 -3.738 13.575 5.182 1.00 0.00 C ATOM 545 NE ARG A 40 -3.130 14.786 5.727 1.00 0.00 N ATOM 546 CZ ARG A 40 -2.415 15.640 5.003 1.00 0.00 C ATOM 547 NH1 ARG A 40 -2.220 15.417 3.710 1.00 0.00 N ATOM 548 NH2 ARG A 40 -1.895 16.720 5.571 1.00 0.00 N ATOM 0 H ARG A 40 -5.676 8.899 5.136 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.605 11.285 3.751 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.949 12.076 5.604 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.266 10.882 6.689 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.238 12.998 7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.024 11.984 6.434 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.099 13.170 4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.692 13.825 4.719 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.262 14.987 6.718 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.619 14.588 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.671 16.074 3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.044 16.895 6.565 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.346 17.375 5.014 1.00 0.00 H new ATOM 562 N LYS A 41 -2.300 10.467 4.073 1.00 0.00 N ATOM 563 CA LYS A 41 -0.939 9.957 4.187 1.00 0.00 C ATOM 564 C LYS A 41 -0.110 10.826 5.127 1.00 0.00 C ATOM 565 O LYS A 41 0.123 12.008 4.876 1.00 0.00 O ATOM 566 CB LYS A 41 -0.276 9.902 2.809 1.00 0.00 C ATOM 567 CG LYS A 41 -0.711 8.712 1.972 1.00 0.00 C ATOM 568 CD LYS A 41 0.363 8.307 0.976 1.00 0.00 C ATOM 569 CE LYS A 41 1.519 7.595 1.662 1.00 0.00 C ATOM 570 NZ LYS A 41 1.110 6.271 2.207 1.00 0.00 N ATOM 0 H LYS A 41 -2.428 11.164 3.340 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.988 8.950 4.600 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.506 10.820 2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.806 9.870 2.937 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.938 7.870 2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.629 8.958 1.438 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.070 7.654 0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.734 9.192 0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.335 7.459 0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.901 8.218 2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.955 5.687 2.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.603 6.407 3.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.486 5.793 1.526 1.00 0.00 H new ATOM 584 N PRO A 42 0.349 10.227 6.237 1.00 0.00 N ATOM 585 CA PRO A 42 1.162 10.928 7.236 1.00 0.00 C ATOM 586 C PRO A 42 2.558 11.259 6.719 1.00 0.00 C ATOM 587 O PRO A 42 3.407 11.744 7.466 1.00 0.00 O ATOM 588 CB PRO A 42 1.243 9.928 8.392 1.00 0.00 C ATOM 589 CG PRO A 42 1.049 8.595 7.754 1.00 0.00 C ATOM 590 CD PRO A 42 0.110 8.821 6.601 1.00 0.00 C ATOM 0 HA PRO A 42 0.727 11.888 7.514 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.205 9.987 8.900 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.475 10.124 9.140 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.999 8.185 7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.632 7.880 8.463 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.325 8.149 5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.928 8.651 6.889 1.00 0.00 H new ATOM 598 N ARG A 43 2.787 10.994 5.437 1.00 0.00 N ATOM 599 CA ARG A 43 4.081 11.263 4.821 1.00 0.00 C ATOM 600 C ARG A 43 4.019 12.515 3.951 1.00 0.00 C ATOM 601 O ARG A 43 2.948 12.962 3.539 1.00 0.00 O ATOM 602 CB ARG A 43 4.528 10.066 3.979 1.00 0.00 C ATOM 603 CG ARG A 43 5.294 9.018 4.770 1.00 0.00 C ATOM 604 CD ARG A 43 5.941 7.992 3.853 1.00 0.00 C ATOM 605 NE ARG A 43 6.990 8.582 3.026 1.00 0.00 N ATOM 606 CZ ARG A 43 7.997 7.886 2.510 1.00 0.00 C ATOM 607 NH1 ARG A 43 8.091 6.583 2.734 1.00 0.00 N ATOM 608 NH2 ARG A 43 8.914 8.494 1.767 1.00 0.00 N ATOM 0 H ARG A 43 2.094 10.594 4.805 1.00 0.00 H new ATOM 0 HA ARG A 43 4.806 11.430 5.617 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.651 9.601 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.155 10.421 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.061 9.504 5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.617 8.515 5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.363 7.185 4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.180 7.548 3.211 1.00 0.00 H new ATOM 0 HE ARG A 43 6.947 9.583 2.834 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.389 6.112 3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.866 6.052 2.336 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.846 9.497 1.592 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.687 7.959 1.371 1.00 0.00 H new ATOM 622 N PRO A 44 5.193 13.096 3.665 1.00 0.00 N ATOM 623 CA PRO A 44 5.299 14.305 2.841 1.00 0.00 C ATOM 624 C PRO A 44 4.961 14.040 1.378 1.00 0.00 C ATOM 625 O PRO A 44 4.904 12.891 0.941 1.00 0.00 O ATOM 626 CB PRO A 44 6.769 14.705 2.987 1.00 0.00 C ATOM 627 CG PRO A 44 7.477 13.436 3.314 1.00 0.00 C ATOM 628 CD PRO A 44 6.509 12.618 4.122 1.00 0.00 C ATOM 0 HA PRO A 44 4.599 15.078 3.158 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.152 15.146 2.067 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.901 15.446 3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.771 12.908 2.407 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.389 13.632 3.879 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.634 11.551 3.939 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.645 12.776 5.192 1.00 0.00 H new ATOM 636 N VAL A 45 4.739 15.112 0.624 1.00 0.00 N ATOM 637 CA VAL A 45 4.408 14.996 -0.791 1.00 0.00 C ATOM 638 C VAL A 45 5.324 13.997 -1.489 1.00 0.00 C ATOM 639 O VAL A 45 4.859 13.081 -2.168 1.00 0.00 O ATOM 640 CB VAL A 45 4.512 16.357 -1.506 1.00 0.00 C ATOM 641 CG1 VAL A 45 4.198 16.208 -2.986 1.00 0.00 C ATOM 642 CG2 VAL A 45 3.584 17.371 -0.855 1.00 0.00 C ATOM 0 H VAL A 45 4.782 16.071 0.970 1.00 0.00 H new ATOM 0 HA VAL A 45 3.378 14.642 -0.847 1.00 0.00 H new ATOM 0 HB VAL A 45 5.535 16.721 -1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.276 17.179 -3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.906 15.515 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 45 3.186 15.822 -3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.670 18.327 -1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 45 2.555 17.016 -0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.861 17.498 0.191 1.00 0.00 H new ATOM 652 N SER A 46 6.629 14.179 -1.318 1.00 0.00 N ATOM 653 CA SER A 46 7.612 13.296 -1.934 1.00 0.00 C ATOM 654 C SER A 46 8.895 13.250 -1.109 1.00 0.00 C ATOM 655 O SER A 46 9.191 14.175 -0.353 1.00 0.00 O ATOM 656 CB SER A 46 7.925 13.760 -3.358 1.00 0.00 C ATOM 657 OG SER A 46 8.307 12.670 -4.178 1.00 0.00 O ATOM 0 H SER A 46 7.031 14.931 -0.757 1.00 0.00 H new ATOM 0 HA SER A 46 7.188 12.292 -1.971 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.050 14.250 -3.784 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.725 14.500 -3.335 1.00 0.00 H new ATOM 0 HG SER A 46 8.500 12.993 -5.083 1.00 0.00 H new ATOM 663 N GLN A 47 9.651 12.168 -1.261 1.00 0.00 N ATOM 664 CA GLN A 47 10.901 12.001 -0.530 1.00 0.00 C ATOM 665 C GLN A 47 12.010 12.846 -1.148 1.00 0.00 C ATOM 666 O GLN A 47 11.969 13.170 -2.334 1.00 0.00 O ATOM 667 CB GLN A 47 11.315 10.528 -0.515 1.00 0.00 C ATOM 668 CG GLN A 47 12.277 10.178 0.608 1.00 0.00 C ATOM 669 CD GLN A 47 13.130 8.966 0.290 1.00 0.00 C ATOM 670 OE1 GLN A 47 12.613 7.903 -0.059 1.00 0.00 O ATOM 671 NE2 GLN A 47 14.443 9.118 0.408 1.00 0.00 N ATOM 0 H GLN A 47 9.420 11.394 -1.884 1.00 0.00 H new ATOM 0 HA GLN A 47 10.741 12.337 0.495 1.00 0.00 H new ATOM 0 HB2 GLN A 47 10.422 9.909 -0.424 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.778 10.280 -1.470 1.00 0.00 H new ATOM 0 HG2 GLN A 47 12.925 11.032 0.805 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.711 9.990 1.520 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.828 10.016 0.700 1.00 0.00 H new ATOM 0 HE22 GLN A 47 15.067 8.337 0.207 1.00 0.00 H new ATOM 680 N SER A 48 13.000 13.200 -0.334 1.00 0.00 N ATOM 681 CA SER A 48 14.118 14.012 -0.800 1.00 0.00 C ATOM 682 C SER A 48 13.630 15.358 -1.327 1.00 0.00 C ATOM 683 O SER A 48 14.100 15.842 -2.355 1.00 0.00 O ATOM 684 CB SER A 48 14.892 13.273 -1.894 1.00 0.00 C ATOM 685 OG SER A 48 16.223 13.749 -1.987 1.00 0.00 O ATOM 0 H SER A 48 13.050 12.937 0.650 1.00 0.00 H new ATOM 0 HA SER A 48 14.781 14.192 0.046 1.00 0.00 H new ATOM 0 HB2 SER A 48 14.899 12.204 -1.680 1.00 0.00 H new ATOM 0 HB3 SER A 48 14.388 13.403 -2.852 1.00 0.00 H new ATOM 0 HG SER A 48 16.697 13.260 -2.692 1.00 0.00 H new ATOM 691 N GLY A 49 12.683 15.958 -0.612 1.00 0.00 N ATOM 692 CA GLY A 49 12.146 17.242 -1.022 1.00 0.00 C ATOM 693 C GLY A 49 12.665 18.386 -0.172 1.00 0.00 C ATOM 694 O GLY A 49 13.838 18.754 -0.238 1.00 0.00 O ATOM 0 H GLY A 49 12.278 15.578 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 49 12.403 17.423 -2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.058 17.213 -0.962 1.00 0.00 H new ATOM 698 N PRO A 50 11.777 18.969 0.647 1.00 0.00 N ATOM 699 CA PRO A 50 12.129 20.086 1.528 1.00 0.00 C ATOM 700 C PRO A 50 13.048 19.659 2.667 1.00 0.00 C ATOM 701 O PRO A 50 14.077 20.288 2.916 1.00 0.00 O ATOM 702 CB PRO A 50 10.776 20.545 2.077 1.00 0.00 C ATOM 703 CG PRO A 50 9.904 19.340 1.992 1.00 0.00 C ATOM 704 CD PRO A 50 10.363 18.582 0.777 1.00 0.00 C ATOM 0 HA PRO A 50 12.676 20.866 0.998 1.00 0.00 H new ATOM 0 HB2 PRO A 50 10.865 20.898 3.105 1.00 0.00 H new ATOM 0 HB3 PRO A 50 10.370 21.370 1.491 1.00 0.00 H new ATOM 0 HG2 PRO A 50 9.994 18.729 2.890 1.00 0.00 H new ATOM 0 HG3 PRO A 50 8.855 19.623 1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 50 10.252 17.506 0.909 1.00 0.00 H new ATOM 0 HD3 PRO A 50 9.789 18.856 -0.108 1.00 0.00 H new ATOM 712 N SER A 51 12.671 18.587 3.356 1.00 0.00 N ATOM 713 CA SER A 51 13.460 18.078 4.472 1.00 0.00 C ATOM 714 C SER A 51 14.215 16.814 4.071 1.00 0.00 C ATOM 715 O SER A 51 13.924 16.204 3.042 1.00 0.00 O ATOM 716 CB SER A 51 12.557 17.788 5.672 1.00 0.00 C ATOM 717 OG SER A 51 11.876 18.957 6.093 1.00 0.00 O ATOM 0 H SER A 51 11.824 18.054 3.161 1.00 0.00 H new ATOM 0 HA SER A 51 14.187 18.842 4.750 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.833 17.017 5.408 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.155 17.396 6.495 1.00 0.00 H new ATOM 0 HG SER A 51 11.304 18.744 6.860 1.00 0.00 H new ATOM 723 N SER A 52 15.186 16.428 4.892 1.00 0.00 N ATOM 724 CA SER A 52 15.987 15.239 4.622 1.00 0.00 C ATOM 725 C SER A 52 15.734 14.164 5.675 1.00 0.00 C ATOM 726 O SER A 52 15.257 14.452 6.771 1.00 0.00 O ATOM 727 CB SER A 52 17.474 15.596 4.589 1.00 0.00 C ATOM 728 OG SER A 52 17.789 16.360 3.438 1.00 0.00 O ATOM 0 H SER A 52 15.437 16.921 5.749 1.00 0.00 H new ATOM 0 HA SER A 52 15.694 14.847 3.648 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.736 16.158 5.485 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.071 14.684 4.598 1.00 0.00 H new ATOM 0 HG SER A 52 18.745 16.577 3.441 1.00 0.00 H new ATOM 734 N GLY A 53 16.058 12.921 5.332 1.00 0.00 N ATOM 735 CA GLY A 53 15.859 11.820 6.257 1.00 0.00 C ATOM 736 C GLY A 53 15.152 10.643 5.614 1.00 0.00 C ATOM 737 O GLY A 53 15.030 10.613 4.391 1.00 0.00 O ATOM 0 H GLY A 53 16.455 12.657 4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 53 16.825 11.494 6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 53 15.277 12.167 7.111 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.762 -6.997 -10.267 1.00 0.00 ZN